4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid

C10H18N4O7 — CID 139719400

IUPAC4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid
SMILESNC(N)=NCCCC(N)C(=O)OOC(=O)CC(O)C(=O)O
InChIInChI=1S/C10H18N4O7/c11-5(2-1-3-14-10(12)13)9(19)21-20-7(16)4-6(15)8(17)18/h5-6,15H,1-4,11H2,(H,17,18)(H4,12,13,14)
InChIKeyYSKGWYRDQSDDCR-UHFFFAOYSA-N
MW306.28 g/mol
LogP-2.80
Rot. Bonds8

About 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid

4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 139719400) has the molecular formula C10H18N4O7 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid
PubChem CID139719400
Molecular FormulaC10H18N4O7
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid
SMILESNC(N)=NCCCC(N)C(=O)OOC(=O)CC(O)C(=O)O
InChIInChI=1S/C10H18N4O7/c11-5(2-1-3-14-10(12)13)9(19)21-20-7(16)4-6(15)8(17)18/h5-6,15H,1-4,11H2,(H,17,18)(H4,12,13,14)
InChIKeyYSKGWYRDQSDDCR-UHFFFAOYSA-N
XLogP-2.80
TPSA200.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-2.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162085050
(2S)-2-amino-4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-4-oxobutanoic acid
CID 57280496
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
(2S)-2-amino-5-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-5-oxopentanoic acid
CID 57044405
CID 141048538
CID 141048538
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid (CID 139719400) is 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid is NC(N)=NCCCC(N)C(=O)OOC(=O)CC(O)C(=O)O.
What is the InChIKey of 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is YSKGWYRDQSDDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O7/c11-5(2-1-3-14-10(12)13)9(19)21-20-7(16)4-6(15)8(17)18/h5-6,15H,1-4,11H2,(H,17,18)(H4,12,13,14).
What are the key properties of 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid?
4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 306.28 g/mol, XLogP of -2.80, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 139719400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).